Related papers: Wavefunctions for large systems as basis for elect…
The paper summarizes elements of theories and computational methods that we have constructed and applied over the years for the nonperturbative solution of many electron problems, in the absence or presence of strong external fields,…
A basis set expansion is performed to find the eigenvalues and wave functions for an electron on a toroidal surface $T^2$ subject to a constant magnetic field in an arbitrary direction. The evolution of several low-lying states as a…
A variational nodal partition of the correlation energy is introduced, $E_{\mathrm{cor}}=E_{\mathrm{sym}}+E_{\mathrm{stat}}$, relative to a chosen mean-field correlation baseline and its associated single-determinant node. Static…
We describe the calculation of Coulomb gauge wave functions for light quark systems, and their use as interpolating fields for excited state spectroscopy.
It is shown for two electron atoms that ground-state wavefunctions of the form \begin{equation} \Psi(\vec{r_{1}}, \vec{r_{2}})=\phi(\vec{r_{1}})\phi(\vec{r_{2}})(\cosh ar_{1}+\cosh ar_{2})(1+0.5 r_{12}e^{-b r_{12}}) \end{equation} where…
A new proof is given of the existence of the solution to electromagnetic (EM) wave scattering problem for an impedance body of an arbitrary shape. The proof is based on the elliptic systems theory and elliptic estimates for the solutions of…
We present a formulation of quantum mechanics based on orthogonal polynomials. The wavefunction is expanded over a complete set of square integrable basis in configuration space where the expansion coefficients are orthogonal polynomials in…
We study parametric amplification of electromagnetic waves using metasurfaces. We design a variable capacitor-loaded metasurface that can amplify incident electromagnetic waves. We analyze various regimes of operation of the system and find…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
Geminal wavefunctions, introduced in the late 1950s, have long been recognized for their ability to compactly capture strong electron correlation. Despite their promise, they were historically overshadowed by more computationally efficient…
We develop a variational Monte Carlo (VMC) method for electron-phonon coupled systems. The VMC method has been extensively used for investigating strongly correlated electrons over the last decades. However, its applications to…
The complex nature of electron-electron correlations is made manifest in the very simple but non-trivial problem of two electrons confined within a sphere. The description of highly non-local correlation and self-interaction effects by…
Ab initio electronic structure calculations of two-dimensional layered structures are typically performed using codes that were developed for three-dimensional structures, which are periodic in all three directions. The introduction of a…
Numerical aspects of large-scale electronic state calculation are explored on flexible organic device materials. Physical theory, numerical method and real application studies are discussed in the context of…
Wavefunction collapse is usually seen as a discontinuous violation of the unitary evolution of a quantum system, caused by the observation. Moreover, the collapse appears to be nonlocal in a sense which seems at odds with General…
Wave functions and electron potentials of laterally-confined surface states are determined experimentally by means of photoemission from stepped Au(111) surfaces. Using an iterative formalism borrowed from x-ray diffraction, we retrieve the…
In this paper a theory of reflective X-ray multilayer structures with a graded (slowly varying) period based on the coupled waves method and quasi-classical asymptotic expansions is reported. A number of exact solutions of the coupled wave…
A reduction of the Maxwell's system to a Fredholm second-kind integral equation with weakly singular kernel is given for electromagnetic (EM) wave scattering by one and many small bodies. This equation is solved asymptotically as the…
The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical conclusions from a wavefunction is often…
Numerical modeling of strength and non-destructive testing of complex structures such as buildings, space rockets or oil reservoirs often involves calculations on extremely large grids. The modeling of elastic wave processes in solids…